{5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]furan-2-yl}methanol

• ChemBase ID: 677843
• Molecular Formular: C22H28F3N3O2
• Molecular Mass: 423.4718296
• Monoisotopic Mass: 423.21336181
• SMILES: C(c1cc(N2CCN(C3CN(Cc4oc(cc4)CO)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c23-22(24,25)17-3-1-4-18(13-17)27-9-11-28(12-10-27)19-5-2-8-26(14-19)15-20-6-7-21(16-29)30-20/h1,3-4,6-7,13,19,29H,2,5,8-12,14-16H2
• InChIKey: VKYYEWBBFFOSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]furan-2-yl}methanol
• Synonyms: {5-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22730488
• LogD (pH = 7.4): 2.019964
• Log P: 3.2278378
• Molar Refractivity: 111.4376 cm^3
• Polarizability: 41.40884 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.14
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5